ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate

C34H41N5O5S — CID 58779590

IUPACethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc32)c1CCCN1CCN(C)CC1
InChIInChI=1S/C34H41N5O5S/c1-4-44-34(41)32-23(2)35-30(26(32)11-8-15-38-19-17-37(3)18-20-38)22-28-27-21-25(13-14-29(27)36-33(28)40)45(42,43)39-16-7-10-24-9-5-6-12-31(24)39/h5-6,9,12-14,21-22,35H,4,7-8,10-11,15-20H2,1-3H3,(H,36,40)/b28-22-
InChIKeyXJLZVXPQQMWWOH-SLMZUGIISA-N
MW631.80 g/mol
LogP4.31
Rot. Bonds9

About ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate (PubChem CID 58779590) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
PubChem CID58779590
Molecular FormulaC34H41N5O5S
Molecular Weight631.80 g/mol
Exact Mass631.28
IUPAC Nameethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc32)c1CCCN1CCN(C)CC1
InChIInChI=1S/C34H41N5O5S/c1-4-44-34(41)32-23(2)35-30(26(32)11-8-15-38-19-17-37(3)18-20-38)22-28-27-21-25(13-14-29(27)36-33(28)40)45(42,43)39-16-7-10-24-9-5-6-12-31(24)39/h5-6,9,12-14,21-22,35H,4,7-8,10-11,15-20H2,1-3H3,(H,36,40)/b28-22-
InChIKeyXJLZVXPQQMWWOH-SLMZUGIISA-N
XLogP4.31
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate (CID 58779590) is ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCCc5ccccc54)cc32)c1CCCN1CCN(C)CC1.
What is the InChIKey of ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XJLZVXPQQMWWOH-SLMZUGIISA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-4-44-34(41)32-23(2)35-30(26(32)11-8-15-38-19-17-37(3)18-20-38)22-28-27-21-25(13-14-29(27)36-33(28)40)45(42,43)39-16-7-10-24-9-5-6-12-31(24)39/h5-6,9,12-14,21-22,35H,4,7-8,10-11,15-20H2,1-3H3,(H,36,40)/b28-22-.
What are the key properties of ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate?
ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate has a molecular weight of 631.80 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 58779590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).